135665340
  -OEChem-08281917423D

 49 51  0     0  0  0  0  0  0999 V2000
   -3.8873    2.5805   -0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6530   -1.6295    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649   -1.2931   -1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5705    0.9849    0.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -1.3406    0.5894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    1.3674   -0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931    0.4839   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -0.7494    0.6407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    0.8296    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -0.4655    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358    1.4157   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711   -0.8897    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -2.7135    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    0.3784    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    0.9912   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    2.7261   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -3.5657   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    0.6717    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6444    0.5037   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -0.2100    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    0.1006    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235   -0.7491   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    1.2436    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.4558   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    1.5368    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    0.6873    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183   -2.4395   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -2.7032    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -3.1521    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8053    0.6347    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1572    2.0853   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    3.1171   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781    2.7508   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    3.3313    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795   -3.5769   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -3.1958   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -4.5972    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7030    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9892    0.8371   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6975   -0.5884   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6480    0.8972   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -1.2428   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -1.6231   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    1.9216    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742    2.4282    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    1.8108    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567   -2.9914   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -2.1588   -2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325   -3.1145   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  4 46  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02750

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OHGCYFOMTIEDMR-CSKARUKUSA-N/SDF?record_type=3d

> <SMILES>
[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C1=NC2=C(N1C)C(=O)N(CC)C(=O)N2CC

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O4/c1-5-22-17-16(18(25)23(6-2)19(22)26)21(3)15(20-17)10-8-12-7-9-13(24)14(11-12)27-4/h7-11,24H,5-6H2,1-4H3/b10-8+

> <INCHI_KEY>
OHGCYFOMTIEDMR-CSKARUKUSA-N

> <FORMULA>
C19H22N4O4

> <MOLECULAR_WEIGHT>
370.409

> <EXACT_MASS>
370.164105204

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.18427425008967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-diethyl-8-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.271930435333334

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.416384977237604

> <JCHEM_PKA_STRONGEST_BASIC>
-1.590937850066572

> <JCHEM_POLAR_SURFACE_AREA>
87.9

> <JCHEM_REFRACTIVITY>
102.62939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-diethyl-8-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-7-methylpurine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$